#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002254.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002254
_chemical_name_systematic          'Barium distrontium hexaerbium oxide'
_chemical_formula_structural       'Ba Sr2 Er6 O12'
_chemical_formula_sum              'Ba Er6 O12 Sr2'
_publ_section_title
;
About compounds in systems Me O:M2 O3. V. New metastable compounds: Ba
Sr2 Y6 O12, Ba Sr2 Er6 O12 and Ba Sr2 Tm6 O12
;
loop_
_publ_author_name
  'Schulze, A R'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (33,1978-41,1986)
;
_journal_volume                    36
_journal_year                      1981
_journal_page_first                837
_journal_page_last                 839
_cell_length_a                     10.277
_cell_length_b                     10.277
_cell_length_c                     3.385
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       309.6
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Sr2+   2.000
  Er3+   3.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   2 b 0. 0. 0. 0.25  0 d
  Ba2   Ba2+   2 a 0. 0. 0.25 0.25  0 d
  Sr1   Sr2+   2 c 0.3333 0.6667 0.25 1.  0 d
  Er1   Er3+   6 h 0.347 0.9991 0.75 1.  0 d
  O1    O2-    6 h 0.195 0.896 0.25 1.  0 d
  O2    O2-    6 h 0.526 0.129 0.25 1.  0 d
_refine_ls_R_factor_all            0.09
_cod_database_code 2002254